Crystallography Open Database

Information card for entry 1504380

Preview

Coordinates	1504380.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chloroiodomethane
Chemical name	chloroiodomethane, polymorph III
Formula	C H2 Cl I
Calculated formula	C H2 Cl I
SMILES	ICCl
Title of publication	Competing patterns of weak directional forces in pressure-frozen CH2ClI and CH2I2.
Authors of publication	Podsiadło, Marcin; Katrusiak, Andrzej
Journal of publication	The journal of physical chemistry. B
Year of publication	2008
Journal volume	112
Journal issue	17
Pages of publication	5355 - 5362
a	6.2105 ± 0.0012 Å
b	6.3402 ± 0.0013 Å
c	8.5189 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	335.44 ± 0.12 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	2330000 kPa
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504380.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504380.cif
42002	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504378, 1504379, 1504380, 1504381, 1504382 via cif-deposit CGI script.	1504380.cif